(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol

C37H50O4 — CID 57359772

IUPAC(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
SMILESCCCCCCCCCCC=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C37H50O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-29-33-23-16-12-17-24-33)37(41-30-34-25-18-13-19-26-34)35(38)31-39-28-32-21-14-11-15-22-32/h11-27,35-38H,2-10,28-31H2,1H3/t35-,36-,37+/m1/s1
InChIKeyPDYPXYJANIQKKN-RQOYOAKWSA-N
MW558.80 g/mol
LogP8.82
Rot. Bonds22

About (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol

(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol (PubChem CID 57359772) has the molecular formula C37H50O4 and a molecular weight of 558.80 g/mol. Its IUPAC name is (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
PubChem CID57359772
Molecular FormulaC37H50O4
Molecular Weight558.80 g/mol
Exact Mass558.37
IUPAC Name(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
SMILESCCCCCCCCCCC=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C37H50O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-29-33-23-16-12-17-24-33)37(41-30-34-25-18-13-19-26-34)35(38)31-39-28-32-21-14-11-15-22-32/h11-27,35-38H,2-10,28-31H2,1H3/t35-,36-,37+/m1/s1
InChIKeyPDYPXYJANIQKKN-RQOYOAKWSA-N
XLogP8.82
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(E,2R,3R)-2-phenylmethoxyoctadec-4-ene-1,3-diol
CID 11047429
(2R,3R,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 118108863
(2R,3R,4R,5E)-1,3,4-tris(phenylmethoxy)-5-phenylmethoxyiminopentan-2-ol
CID 10602182
(3R,4S,5R)-3,5-dihydroxy-6-pentoxy-4-phenylmethoxyhexanal
CID 87328584
(E)-1-bis(phenylmethoxy)phosphoryl-4-(phenylmethoxymethoxy)nonadec-5-en-3-ol
CID 134930615
(2E,3R,4R,5R)-2-(butylaminomethylidene)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 102492233
(E)-1-phenylmethoxyhept-3-en-2-ol
CID 134897437

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol?
The IUPAC name of (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol (CID 57359772) is (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol.
What is the SMILES notation for (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol?
The canonical SMILES for (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol is CCCCCCCCCCC=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol?
The InChIKey is PDYPXYJANIQKKN-RQOYOAKWSA-N. The full InChI is InChI=1S/C37H50O4/c1-2-3-4-5-6-7-8-9-10-20-27-36(40-29-33-23-16-12-17-24-33)37(41-30-34-25-18-13-19-26-34)35(38)31-39-28-32-21-14-11-15-22-32/h11-27,35-38H,2-10,28-31H2,1H3/t35-,36-,37+/m1/s1.
What are the key properties of (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol?
(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol has a molecular weight of 558.80 g/mol, XLogP of 8.82, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol is sourced from PubChem (CID 57359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).